(2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C36H35Br2N5O9 — CID 6641158

About (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641158) has the molecular formula C36H35Br2N5O9 and a molecular weight of 841.51 g/mol. Its IUPAC name is (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641158
• Molecular Formula: C36H35Br2N5O9
• Molecular Weight: 841.51 g/mol
• Exact Mass: 839.08
• IUPAC Name: (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3C[C@H]5C(=O)C(C)=CC(=O)[C@@]5(C)[C@@H](c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C36H35Br2N5O9/c1-16-11-27(44)36(2)19(31(16)45)13-22-17(28(36)18-12-26(52-6)32(46)30(38)29(18)37)7-10-42-34(48)41(35(49)43(22)42)9-8-20-33(47)40(3)23-15-25(51-5)24(50-4)14-21(23)39-20/h7,11-12,14-15,19,22,28,46H,8-10,13H2,1-6H3/t19-,22+,28+,36-/m0/s1
• InChIKey: TZBJICDLAYCGLH-PTFDKRQGSA-N
• XLogP: 3.95
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.51
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641158) is (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3C[C@H]5C(=O)C(C)=CC(=O)[C@@]5(C)[C@@H](c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is TZBJICDLAYCGLH-PTFDKRQGSA-N. The full InChI is InChI=1S/C36H35Br2N5O9/c1-16-11-27(44)36(2)19(31(16)45)13-22-17(28(36)18-12-26(52-6)32(46)30(38)29(18)37)7-10-42-34(48)41(35(49)43(22)42)9-8-20-33(47)40(3)23-15-25(51-5)24(50-4)14-21(23)39-20/h7,11-12,14-15,19,22,28,46H,8-10,13H2,1-6H3/t19-,22+,28+,36-/m0/s1.

What are the key properties of (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 841.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,8R,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-3,6-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).